2-[2-chloro-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide

C25H19ClFN3O4S — CID 137080532

About 2-[2-chloro-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide

2-[2-chloro-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide (PubChem CID 137080532) has the molecular formula C25H19ClFN3O4S and a molecular weight of 511.96 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 137080532
• Molecular Formula: C25H19ClFN3O4S
• Molecular Weight: 511.96 g/mol
• Exact Mass: 511.08
• IUPAC Name: 2-[2-chloro-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C25H19ClFN3O4S/c1-33-20-12-15(11-19(26)23(20)34-14-22(31)28-17-5-3-2-4-6-17)13-21-24(32)30-25(35-21)29-18-9-7-16(27)8-10-18/h2-13H,14H2,1H3,(H,28,31)(H,29,30,32)/b21-13+
• InChIKey: RWDIAQLKPJMSPU-FYJGNVAPSA-N
• XLogP: 5.40
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.96
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-chloro-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide (CID 137080532) is 2-[2-chloro-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-chloro-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-chloro-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide is COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[2-chloro-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide?

The InChIKey is RWDIAQLKPJMSPU-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H19ClFN3O4S/c1-33-20-12-15(11-19(26)23(20)34-14-22(31)28-17-5-3-2-4-6-17)13-21-24(32)30-25(35-21)29-18-9-7-16(27)8-10-18/h2-13H,14H2,1H3,(H,28,31)(H,29,30,32)/b21-13+.

What are the key properties of 2-[2-chloro-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide?

2-[2-chloro-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 511.96 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 137080532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).